pyiron_atomistics.dft.job.generic.get_k_mesh_by_density

pyiron_atomistics.dft.job.generic.get_k_mesh_by_density#

pyiron_atomistics.dft.job.generic.get_k_mesh_by_density(cell, k_mesh_spacing=0.5)[source]#

Get k-mesh density according to the box size.

Parameters:

  • cell (numpy.ndarray/list) – The cell shape

  • k_mesh_spacing (float) – K-point spacing in units of 2 * pi reciprocal Angstrom. (smaller values result in a denser mesh for a given structure).

Returns:

Mesh size

Return type:

list/numpy.ndarray